CAS No.69408-81-7,Amonafide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	69408-81-7
Name:	Amonafide
Article Data:	20

Formula:	C₁₆H₁₇N₃O₂
Molecular Weight:	283.33
Synonyms:	5-Amino-2-[2-(dimethylamino)ethyl]-1H-benz[de]isoquinoline-1,3(2H)-dione;FA 142;M-FA 142;MADE-FA 142;NCI 308847;NSC 308847;Nafidimide;
Density:	1.306 g/cm³
Melting Point:	162-164 °C
Boiling Point:	500.2 °C at 760 mmHg
Flash Point:	256.3 °C
PSA:	68.33000
LogP:	1.67770

Total:38 Page 1 of 1 1

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Specification

The Amonafide, with the CAS registry number 69408-81-7, is also known as 5-Amino-2-[2-(dimethylamino)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione. It belongs to the product categories of Amines; Heterocycles; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₁₆H₁₇N₃O₂ and molecular weight is 283.32. What's more, its IUPAC name is called 5-Amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione. This chemical is a drug that is being studied in the treatment of cancer. It belongs to the families of drugs called topoisomerase inhibitors and DNA intercalators.

Physical properties about Amonafide are: (1)ACD/LogP: 0.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.84; (4)ACD/LogD (pH 7.4): -1.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.86 Å²; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 82.03 cm³; (15)Molar Volume: 216.8 cm³; (16)Surface Tension: 62 dyne/cm; (17)Density: 1.306 g/cm³; (18)Flash Point: 256.3 °C; (19)Enthalpy of Vaporization: 76.87 kJ/mol; (20)Boiling Point: 500.2 °C at 760 mmHg; (21)Vapour Pressure: 3.89E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c1c3c(ccc1)cc(cc3C(=O)N2CCN(C)C)N
(2) InChI: InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3
(3) InChIKey: UPALIKSFLSVKIS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD	intravenous	> 18400ug/kg (18.4mg/kg)	BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	National Technical Information Service. Vol. PB85-100576,
mouse	LD50	intravenous	67mg/kg (67mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	National Technical Information Service. Vol. PB85-100576,
rat	LD	intravenous	> 35mg/kg (35mg/kg)		National Technical Information Service. Vol. PB85-100576,